2-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide

C22H25N3O7S — CID 41029925

IUPAC2-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C22H25N3O7S/c23-22(27)17-11-16(33(28,29)25-9-3-4-10-25)7-8-18(17)31-14-21(26)24-12-15-13-30-19-5-1-2-6-20(19)32-15/h1-2,5-8,11,15H,3-4,9-10,12-14H2,(H2,23,27)(H,24,26)/t15-/m1/s1
InChIKeyAIRYTJAXPWJPQT-OAHLLOKOSA-N
MW475.52 g/mol
LogP0.90
Rot. Bonds8

About 2-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide

2-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 41029925) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID41029925
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name2-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C22H25N3O7S/c23-22(27)17-11-16(33(28,29)25-9-3-4-10-25)7-8-18(17)31-14-21(26)24-12-15-13-30-19-5-1-2-6-20(19)32-15/h1-2,5-8,11,15H,3-4,9-10,12-14H2,(H2,23,27)(H,24,26)/t15-/m1/s1
InChIKeyAIRYTJAXPWJPQT-OAHLLOKOSA-N
XLogP0.90
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-anilino-2-oxoethoxy)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 7595381
2-(2-bromophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18171240
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 133250745
2-(2-bromo-4-methylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 38450543
2-(2,4-difluorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 51174288
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16556634
2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 2079986
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 3439338
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethylphenoxy)acetamide
CID 8872816
2-(2-chloro-5-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758361
5-(azepan-1-ylsulfonyl)-2-ethoxybenzamide
CID 171134249
(3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 38835309

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 41029925) is 2-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide is NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of 2-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is AIRYTJAXPWJPQT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N3O7S/c23-22(27)17-11-16(33(28,29)25-9-3-4-10-25)7-8-18(17)31-14-21(26)24-12-15-13-30-19-5-1-2-6-20(19)32-15/h1-2,5-8,11,15H,3-4,9-10,12-14H2,(H2,23,27)(H,24,26)/t15-/m1/s1.
What are the key properties of 2-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 475.52 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 41029925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).